Chemical ID: 4454303

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN4CCOCC4)O
Chemical ID:
4454303
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN4CCOCC4)O
InChi [?]:
InChI=1/C24H27N3O5/c1-2-32-19-5-3-4-18(16-19)22(28)20-21(17-6-8-25-9-7-17)27(24(30)23(20)29)11-10-26-12-14-31-15-13-26/h3-9,16,21,29H,2,10-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,7,5,19,23,20,22,25,24,27,31,28,30,9,18,8,4,12,17,10,13,14,21,26,16,11,32,15,29,3/E:(6,7)(8,9)(12,13)(14,15)/rA:32cCCOCCCCCCCOCCCONCCCCNCCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;s27;s28;s29;s26s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N3O5
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:9.32916
Area:678.293
Solvation:-7.62816
Coulombic:-66.2173
Bond Count [?]
All:35
Single:26
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:437.488
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.74
LogP (Chemaxon):-0.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue